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- Double-bond stereo
(9E)-9-Tridecenoic acid
OC(=O)CCCCCCC\C=C\CCC
InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h4-5H,2-3,6-12H2,1H3,(H,14,15)/b5-4+
KIWIPIAOWPKUNM-SNAWJCMRSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.53 (Adapted Stein & Brown method) Melting Pt (deg C): 90.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000109 (Modified Grain method) Subcooled liquid VP: 0.000472 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.94 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-005 atm-m3/mole Group Method: 3.46E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.036E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -3.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8276 Biowin2 (Non-Linear Model) : 0.9228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3929 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1960 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7191 Biowin6 (MITI Non-Linear Model): 0.8134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7124 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0629 Pa (0.000472 mm Hg) Log Koa (Koawin est ): 8.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77E-005 Octanol/air (Koa) model: 0.000103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00172 Mackay model : 0.0038 Octanol/air (Koa) model: 0.00814 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.4606 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.0606 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 546.9 Log Koc: 2.738 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 248.1 hours (10.34 days) Half-Life from Model Lake : 2828 hours (117.8 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.86 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.18 1.35 1000 Water 19.3 208 1000 Soil 56.3 416 1000 Sediment 24.2 1.87e+003 0 Persistence Time: 356 hr
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